(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol

C6H14N2O5 — CID 171922004

IUPAC(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC1(N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H14N2O5/c7-6(8)5(12)4(11)3(10)2(1-9)13-6/h2-5,9-12H,1,7-8H2/t2-,3-,4+,5-/m1/s1
InChIKeyPLYYDUXMWBZNGB-SQOUGZDYSA-N
MW194.19 g/mol
LogP-3.97
Rot. Bonds1

About (3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171922004) has the molecular formula C6H14N2O5 and a molecular weight of 194.19 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID171922004
Molecular FormulaC6H14N2O5
Molecular Weight194.19 g/mol
Exact Mass194.09
IUPAC Name(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC1(N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H14N2O5/c7-6(8)5(12)4(11)3(10)2(1-9)13-6/h2-5,9-12H,1,7-8H2/t2-,3-,4+,5-/m1/s1
InChIKeyPLYYDUXMWBZNGB-SQOUGZDYSA-N
XLogP-3.97
TPSA142.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500194.19
LogP ≤ 5-3.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
(3R,4S,5R)-2-amino-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 57244459
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-phosphanyloxane-2,3,4,5-tetrol
CID 141114206
(2R,3S,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 70179573
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3R,4S,5S,6R)-2-bromo-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141299257
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 57317456
6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
CID 162165595
(2R,5R)-2-amino-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 129088013

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171922004) is (3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol is NC1(N)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PLYYDUXMWBZNGB-SQOUGZDYSA-N. The full InChI is InChI=1S/C6H14N2O5/c7-6(8)5(12)4(11)3(10)2(1-9)13-6/h2-5,9-12H,1,7-8H2/t2-,3-,4+,5-/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 194.19 g/mol, XLogP of -3.97, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171922004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).